Assessment of Density Functional Theory in Studying on the Transition
States of A Diiron-mediated N--N Bond Cleavage Reaction
The structure of transition state is very significant to further
understand the related reaction system auxiliary N–N bond cleavage
process. Here, in order to sort out some DFT functionals in searching
the transition states in a N–N bond cleavage reaction mediated by the
diiron complexes, compare the 45 density functionals with benchmark data
of MP2 and DLPNO-CCSD(T) methods. By analyzing the structures and
relative energies, we have found that four HGGA functionals (B1B95,
mPW1PBE, HSE1PBE, HSEh1PBE) are the more consistently reliable methods.
And the B1B95 functionals provide the most reliable energetic properties
within 3 kcal/mol of the data of DLPNO-CCSD(T) method.